5-bromo-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-(7-chloro-3H-benzimidazol-5-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole

C36H36BBrCl2N14O2 — CID 158231151

IUPAC5-bromo-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-(7-chloro-3H-benzimidazol-5-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole
SMILESCC1(C)OB(c2cc(Cl)c3nc[nH]c3c2)OC1(C)C.Cc1ccn(-c2nc(N)cnc2-c2cc(Cl)c3nc[nH]c3c2)n1.Cc1ccn(-c2nc(N)cnc2Br)n1
InChIInChI=1S/C15H12ClN7.C13H16BClN2O2.C8H8BrN5/c1-8-2-3-23(22-8)15-13(18-6-12(17)21-15)9-4-10(16)14-11(5-9)19-7-20-14;1-12(2)13(3,4)19-14(18-12)8-5-9(15)11-10(6-8)16-7-17-11;1-5-2-3-14(13-5)8-7(9)11-4-6(10)12-8/h2-7H,1H3,(H2,17,21)(H,19,20);5-7H,1-4H3,(H,16,17);2-4H,1H3,(H2,10,12)
InChIKeyGEJYZDVJBHJXDV-UHFFFAOYSA-N
MW858.40 g/mol
LogP6.58
Rot. Bonds4

About 5-bromo-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-(7-chloro-3H-benzimidazol-5-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole

5-bromo-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-(7-chloro-3H-benzimidazol-5-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole (PubChem CID 158231151) has the molecular formula C36H36BBrCl2N14O2 and a molecular weight of 858.40 g/mol. Its IUPAC name is 5-bromo-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-(7-chloro-3H-benzimidazol-5-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole.

Molecular Properties

Compound Name5-bromo-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-(7-chloro-3H-benzimidazol-5-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole
PubChem CID158231151
Molecular FormulaC36H36BBrCl2N14O2
Molecular Weight858.40 g/mol
Exact Mass856.18
IUPAC Name5-bromo-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-(7-chloro-3H-benzimidazol-5-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole
SMILESCC1(C)OB(c2cc(Cl)c3nc[nH]c3c2)OC1(C)C.Cc1ccn(-c2nc(N)cnc2-c2cc(Cl)c3nc[nH]c3c2)n1.Cc1ccn(-c2nc(N)cnc2Br)n1
InChIInChI=1S/C15H12ClN7.C13H16BClN2O2.C8H8BrN5/c1-8-2-3-23(22-8)15-13(18-6-12(17)21-15)9-4-10(16)14-11(5-9)19-7-20-14;1-12(2)13(3,4)19-14(18-12)8-5-9(15)11-10(6-8)16-7-17-11;1-5-2-3-14(13-5)8-7(9)11-4-6(10)12-8/h2-7H,1H3,(H2,17,21)(H,19,20);5-7H,1-4H3,(H,16,17);2-4H,1H3,(H2,10,12)
InChIKeyGEJYZDVJBHJXDV-UHFFFAOYSA-N
XLogP6.58
TPSA215.06 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.40
LogP ≤ 56.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-bromo-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-(7-chloro-3H-benzimidazol-5-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole with MolForge

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Related Compounds

4-chloro-6-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
CID 132205759
5-bromo-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-(7-chloro-1H-indazol-5-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole
CID 158672540
N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine;7-chloro-1-propan-2-ylpyrazolo[4,5-d]pyrimidine;methane
CID 159567412
3-bromo-6-chloroimidazo[1,2-b]pyridazine;4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)-N,N-dimethylaniline;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 160058817
3-amino-6-(7-chloro-3H-benzimidazol-5-yl)-5-phenylpyrazine-2-carbonitrile;3-bromo-5-(7-chloro-3H-benzimidazol-5-yl)-6-phenylpyrazin-2-amine;5-bromo-6-phenylpyrazin-2-amine;5-(7-chloro-3H-benzimidazol-5-yl)-6-phenylpyrazin-2-amine;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole
CID 160333468
N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 160628459
N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 161376241
5-bromo-6-phenylpyrazin-2-amine;5-(7-chloro-3H-benzimidazol-5-yl)-6-phenylpyrazin-2-amine;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole
CID 161751751

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-(7-chloro-3H-benzimidazol-5-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole?
The IUPAC name of 5-bromo-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-(7-chloro-3H-benzimidazol-5-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole (CID 158231151) is 5-bromo-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-(7-chloro-3H-benzimidazol-5-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole.
What is the SMILES notation for 5-bromo-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-(7-chloro-3H-benzimidazol-5-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole?
The canonical SMILES for 5-bromo-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-(7-chloro-3H-benzimidazol-5-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole is CC1(C)OB(c2cc(Cl)c3nc[nH]c3c2)OC1(C)C.Cc1ccn(-c2nc(N)cnc2-c2cc(Cl)c3nc[nH]c3c2)n1.Cc1ccn(-c2nc(N)cnc2Br)n1.
What is the InChIKey of 5-bromo-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-(7-chloro-3H-benzimidazol-5-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole?
The InChIKey is GEJYZDVJBHJXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN7.C13H16BClN2O2.C8H8BrN5/c1-8-2-3-23(22-8)15-13(18-6-12(17)21-15)9-4-10(16)14-11(5-9)19-7-20-14;1-12(2)13(3,4)19-14(18-12)8-5-9(15)11-10(6-8)16-7-17-11;1-5-2-3-14(13-5)8-7(9)11-4-6(10)12-8/h2-7H,1H3,(H2,17,21)(H,19,20);5-7H,1-4H3,(H,16,17);2-4H,1H3,(H2,10,12).
What are the key properties of 5-bromo-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-(7-chloro-3H-benzimidazol-5-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole?
5-bromo-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-(7-chloro-3H-benzimidazol-5-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole has a molecular weight of 858.40 g/mol, XLogP of 6.58, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-(7-chloro-3H-benzimidazol-5-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole is sourced from PubChem (CID 158231151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).